(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide

C14H24N4O4 — CID 71440934

IUPAC(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C=O)C(=O)NCC(N)=O
InChIInChI=1S/C14H24N4O4/c1-9(2)6-10(13(21)16-7-12(15)20)17-14(22)11-4-3-5-18(11)8-19/h8-11H,3-7H2,1-2H3,(H2,15,20)(H,16,21)(H,17,22)/t10-,11-/m0/s1
InChIKeyPTSPUQZSDANREW-QWRGUYRKSA-N
MW312.37 g/mol
LogP-1.26
Rot. Bonds8

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide (PubChem CID 71440934) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide
PubChem CID71440934
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C=O)C(=O)NCC(N)=O
InChIInChI=1S/C14H24N4O4/c1-9(2)6-10(13(21)16-7-12(15)20)17-14(22)11-4-3-5-18(11)8-19/h8-11H,3-7H2,1-2H3,(H2,15,20)(H,16,21)(H,17,22)/t10-,11-/m0/s1
InChIKeyPTSPUQZSDANREW-QWRGUYRKSA-N
XLogP-1.26
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide (CID 71440934) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C=O)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide?
The InChIKey is PTSPUQZSDANREW-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H24N4O4/c1-9(2)6-10(13(21)16-7-12(15)20)17-14(22)11-4-3-5-18(11)8-19/h8-11H,3-7H2,1-2H3,(H2,15,20)(H,16,21)(H,17,22)/t10-,11-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of -1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-formylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71440934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).